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{
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{
"id": "mp-1182096",
"created_at": "2022-09-04T14:46:27.167335Z",
"structure_string": "K7 Na1 Te4 O32\n1.0\n-3.492484 7.213857 8.709201\n3.492484 -7.213857 8.709201\n3.492484 7.213857 -8.709201\nK Na Te O\n7 1 4 32\ndirect\n0.695644 0.195644 0.500000 K\n0.304356 0.804356 0.500000 K\n0.865687 0.365687 0.500000 K\n0.134313 0.634313 0.500000 K\n0.734162 0.500000 0.234162 K\n0.265838 0.500000 0.765838 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.659865 0.769749 0.890117 Te\n0.120368 0.230251 0.890117 Te\n0.879632 0.769749 0.109883 Te\n0.340135 0.230251 0.109883 Te\n0.700540 0.700540 0.000000 O\n0.299460 0.299460 0.000000 O\n0.849900 0.849900 0.000000 O\n0.150100 0.150100 0.000000 O\n0.494962 0.691245 0.803716 O\n0.112471 0.308755 0.803716 O\n0.887529 0.691245 0.196284 O\n0.505038 0.308755 0.196284 O\n0.617505 0.919455 0.698051 O\n0.778596 0.080545 0.698051 O\n0.221404 0.919455 0.301949 O\n0.382495 0.080545 0.301949 O\n0.683404 0.558668 0.628405 O\n0.069737 0.441332 0.124735 O\n0.930263 0.054998 0.371595 O\n0.316596 0.945002 0.875265 O\n0.316596 0.441332 0.371595 O\n0.930263 0.558668 0.875265 O\n0.069737 0.945002 0.628405 O\n0.683404 0.054998 0.124735 O\n0.955110 0.684270 0.639380 O\n0.955110 0.315730 0.270841 O\n0.044890 0.315730 0.360620 O\n0.044890 0.684270 0.729159 O\n0.564754 0.755184 0.487565 O\n0.732381 0.244816 0.809570 O\n0.267619 0.077189 0.512435 O\n0.435246 0.922811 0.190430 O\n0.435246 0.244816 0.512435 O\n0.267619 0.755184 0.190430 O\n0.732381 0.922811 0.487565 O\n0.564754 0.077189 0.809570 O\n",
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"formula_full": "K7 Na1 Te4 O32",
"formula_reduced": "K7Na(TeO8)4",
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"updated_at": "2021-11-28T01:37:34.144000Z",
"spacegroup": 71
},
{
"id": "mp-1205702",
"created_at": "2022-09-04T14:46:27.179476Z",
"structure_string": "Co1 Re1 Pb2 O6\n1.0\n0.000000 4.022100 4.022100\n4.022100 0.000000 4.022100\n4.022100 4.022100 0.000000\nCo Re Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.761051 0.238949 0.238949 O\n0.238949 0.761051 0.761051 O\n0.238949 0.761051 0.238949 O\n0.761051 0.238949 0.761051 O\n0.238949 0.238949 0.761051 O\n0.761051 0.761051 0.238949 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Re",
"Pb",
"O"
],
"chemical_system": "Co-O-Pb-Re",
"density": 9.640865278622957,
"density_atomic": 0.07684425633430489,
"volume": 130.133343427722,
"volume_molar": 7.836813116911627,
"formula_full": "Co1 Re1 Pb2 O6",
"formula_reduced": "CoRe(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -72.65377088000001,
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"updated_at": "2021-11-28T01:37:35.523000Z",
"spacegroup": 225
},
{
"id": "mp-571293",
"created_at": "2022-09-04T14:46:27.198008Z",
"structure_string": "Rb8 Ba4 Nb8 Se44\n1.0\n14.303798 0.000000 0.000000\n0.000000 8.011118 0.000000\n0.000000 1.886327 17.193105\nRb Ba Nb Se\n8 4 8 44\ndirect\n0.541427 0.262261 0.915230 Rb\n0.458573 0.737739 0.084770 Rb\n0.958573 0.262261 0.415230 Rb\n0.883446 0.292411 0.732949 Rb\n0.041427 0.737739 0.584770 Rb\n0.383446 0.707589 0.767051 Rb\n0.616554 0.292411 0.232949 Rb\n0.116554 0.707589 0.267051 Rb\n0.877626 0.249125 0.032897 Ba\n0.622374 0.249125 0.532897 Ba\n0.377626 0.750875 0.467103 Ba\n0.122374 0.750875 0.967103 Ba\n0.327548 0.142902 0.194870 Nb\n0.172452 0.142902 0.694870 Nb\n0.716922 0.721383 0.605822 Nb\n0.672452 0.857098 0.805130 Nb\n0.216922 0.278617 0.894178 Nb\n0.783078 0.721383 0.105822 Nb\n0.827548 0.857098 0.305130 Nb\n0.283078 0.278617 0.394178 Nb\n0.164450 0.146289 0.301669 Se\n0.123550 0.163026 0.023545 Se\n0.282391 0.960965 0.610943 Se\n0.876450 0.836974 0.976455 Se\n0.193821 0.495743 0.444863 Se\n0.823276 0.558959 0.250897 Se\n0.446487 0.206520 0.101207 Se\n0.546175 0.600916 0.605608 Se\n0.782391 0.039035 0.889057 Se\n0.217609 0.960965 0.110943 Se\n0.294730 0.376615 0.654475 Se\n0.575441 0.922276 0.675247 Se\n0.811884 0.991372 0.566970 Se\n0.453825 0.399084 0.394392 Se\n0.046175 0.399084 0.894392 Se\n0.705270 0.623385 0.345525 Se\n0.623550 0.836974 0.476455 Se\n0.637638 0.160066 0.735783 Se\n0.664450 0.853711 0.198331 Se\n0.053513 0.206520 0.601207 Se\n0.835550 0.853711 0.698331 Se\n0.205270 0.376615 0.154475 Se\n0.306179 0.495743 0.944863 Se\n0.137638 0.839934 0.764217 Se\n0.862362 0.160066 0.235783 Se\n0.424559 0.077724 0.324753 Se\n0.946487 0.793480 0.398793 Se\n0.362362 0.839934 0.264217 Se\n0.335550 0.146289 0.801669 Se\n0.953825 0.600916 0.105608 Se\n0.323276 0.441041 0.249103 Se\n0.176724 0.441041 0.749103 Se\n0.924559 0.922276 0.175247 Se\n0.553513 0.793480 0.898793 Se\n0.794730 0.623385 0.845525 Se\n0.676724 0.558959 0.750897 Se\n0.188116 0.008628 0.433030 Se\n0.717609 0.039035 0.389057 Se\n0.688116 0.991372 0.066970 Se\n0.806179 0.504257 0.555137 Se\n0.075441 0.077724 0.824753 Se\n0.311884 0.008628 0.933030 Se\n0.693821 0.504257 0.055137 Se\n0.376450 0.163026 0.523545 Se\n",
"nsites": 64,
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"elements": [
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"Ba",
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],
"chemical_system": "Ba-Nb-Rb-Se",
"density": 4.593988786879092,
"density_atomic": 0.032484872118989414,
"volume": 1970.1478203630684,
"volume_molar": 18.53829295661499,
"formula_full": "Rb8 Ba4 Nb8 Se44",
"formula_reduced": "Rb2BaNb2Se11",
"formula_anonymous": "AB2C2D11",
"energy": -328.07455678,
"energy_per_atom": -5.1261649496875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:40.126000Z",
"spacegroup": 14
},
{
"id": "mp-1105647",
"created_at": "2022-09-04T14:46:27.201241Z",
"structure_string": "Te12 Ir2 Cl6\n1.0\n5.434646 -7.453063 0.000000\n5.434646 7.453063 0.000000\n-4.786471 0.000000 7.885000\nTe Ir Cl\n12 2 6\ndirect\n0.924046 0.175568 0.187360 Te\n0.187360 0.924046 0.175568 Te\n0.175568 0.187360 0.924046 Te\n0.687360 0.675568 0.424046 Te\n0.424046 0.687360 0.675568 Te\n0.675568 0.424046 0.687360 Te\n0.075954 0.824432 0.812640 Te\n0.812640 0.075954 0.824432 Te\n0.824432 0.812640 0.075954 Te\n0.312640 0.324432 0.575954 Te\n0.575954 0.312640 0.324432 Te\n0.324432 0.575954 0.312640 Te\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n0.987310 0.512690 0.250000 Cl\n0.250000 0.987310 0.512690 Cl\n0.512690 0.250000 0.987310 Cl\n0.750000 0.012690 0.487310 Cl\n0.487310 0.750000 0.012690 Cl\n0.012690 0.487310 0.750000 Cl\n",
"nsites": 20,
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"elements": [
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"Ir",
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],
"chemical_system": "Cl-Ir-Te",
"density": 5.532925305557262,
"density_atomic": 0.031310661973345144,
"volume": 638.7600497564075,
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"formula_full": "Te12 Ir2 Cl6",
"formula_reduced": "Te6IrCl3",
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"updated_at": "2021-11-28T01:37:38.544000Z",
"spacegroup": 167
},
{
"id": "mp-1228554",
"created_at": "2022-09-04T14:46:27.208204Z",
"structure_string": "Al2 Ni9 Pd1\n1.0\n3.602207 0.000000 0.000000\n0.000000 3.602207 0.000000\n0.000000 0.000000 10.769195\nAl Ni Pd\n2 9 1\ndirect\n0.000000 0.000000 0.336733 Al\n0.000000 0.000000 0.663267 Al\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.335714 Ni\n0.500000 0.500000 0.664286 Ni\n0.500000 0.000000 0.173155 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.826845 Ni\n0.000000 0.500000 0.173155 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.826845 Ni\n0.000000 0.000000 0.000000 Pd\n",
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"elements": [
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"density": 8.182960900237527,
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"volume": 139.7399464713507,
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"formula_full": "Al2 Ni9 Pd1",
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"energy": -67.9036092,
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"spacegroup": 123
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{
"id": "mp-555370",
"created_at": "2022-09-04T14:46:27.209917Z",
"structure_string": "V1 Mo2 S4\n1.0\n1.613492 6.401127 0.000000\n-1.613492 6.401127 0.000000\n0.000000 2.488653 5.505905\nV Mo S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 V\n0.258554 0.258554 0.684531 Mo\n0.741446 0.741446 0.315469 Mo\n0.895235 0.895235 0.440228 S\n0.636492 0.636492 0.027516 S\n0.363508 0.363508 0.972484 S\n0.104765 0.104765 0.559772 S\n",
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{
"id": "mp-1111023",
"created_at": "2022-09-04T14:46:27.217203Z",
"structure_string": "Na2 Tl1 Hg1 F6\n1.0\n0.000000 4.605411 4.605411\n4.605411 0.000000 4.605411\n4.605411 4.605411 0.000000\nNa Tl Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.750956 0.249044 0.249044 F\n0.249044 0.249044 0.750956 F\n0.249044 0.750956 0.750956 F\n0.249044 0.750956 0.249044 F\n0.750956 0.249044 0.750956 F\n0.750956 0.750956 0.249044 F\n",
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{
"id": "mp-1205809",
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"structure_string": "Ho2 Co1 Ge6\n1.0\n4.063928 0.000000 0.000000\n0.000000 3.991060 0.000000\n0.000000 -1.995530 10.743659\nHo Co Ge\n2 1 6\ndirect\n0.500000 0.222196 0.444393 Ho\n0.500000 0.886511 0.773023 Ho\n0.000000 0.445192 0.890384 Co\n0.500000 0.499755 0.999509 Ge\n0.500000 0.616461 0.232922 Ge\n0.000000 0.000835 0.001670 Ge\n0.000000 0.118488 0.236976 Ge\n0.000000 0.339067 0.678134 Ge\n0.000000 0.764495 0.528990 Ge\n",
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"volume": 174.25549310791297,
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"formula_full": "Ho2 Co1 Ge6",
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"energy": -48.22338004,
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{
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}